sodium pentadecane-1-sulfonate

C15H31NaO3S — CID 23670835

IUPACsodium pentadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(16,17)18;/h2-15H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyPLQISZLZPSPBDP-UHFFFAOYSA-M
MW314.47 g/mol
LogP1.63
Rot. Bonds14

About sodium pentadecane-1-sulfonate

sodium pentadecane-1-sulfonate (PubChem CID 23670835) has the molecular formula C15H31NaO3S and a molecular weight of 314.47 g/mol. Its IUPAC name is sodium pentadecane-1-sulfonate.

Molecular Properties

Compound Namesodium pentadecane-1-sulfonate
PubChem CID23670835
Molecular FormulaC15H31NaO3S
Molecular Weight314.47 g/mol
Exact Mass314.19
IUPAC Namesodium pentadecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(16,17)18;/h2-15H2,1H3,(H,16,17,18);/q;+1/p-1
InChIKeyPLQISZLZPSPBDP-UHFFFAOYSA-M
XLogP1.63
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium pentadecane-1-sulfonate?
The IUPAC name of sodium pentadecane-1-sulfonate (CID 23670835) is sodium pentadecane-1-sulfonate.
What is the SMILES notation for sodium pentadecane-1-sulfonate?
The canonical SMILES for sodium pentadecane-1-sulfonate is CCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium pentadecane-1-sulfonate?
The InChIKey is PLQISZLZPSPBDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H32O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(16,17)18;/h2-15H2,1H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium pentadecane-1-sulfonate?
sodium pentadecane-1-sulfonate has a molecular weight of 314.47 g/mol, XLogP of 1.63, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pentadecane-1-sulfonate is sourced from PubChem (CID 23670835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).